Details of the Drug

General Information of Drug (ID: DM5ZU1V)

Drug Name
PSI 7851
Synonyms PSI-7851
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 529.5
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Chemical Identifiers
Formula
C22H29FN3O9P
IUPAC Name
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Canonical SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36?/m0/s1
InChIKey
TTZHDVOVKQGIBA-IAAJYNJHSA-N
Cross-matching ID
PubChem CID
45375806
CAS Number
1064684-44-1
TTD ID
D0A6OO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B) TTMVBWH POLG_HCV1 Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Mechanism of activation of PSI-7851 and its diastereoisomer PSI-7977.J Biol Chem.2010 Nov 5;285(45):34337-47.
2 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs